4-(2H-1,3-benzodioxol-5-yl)-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 697135
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCCC(C1)c1n[nH]c(=O)n1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H18N4O3/c1-18-6-2-3-10(8-18)14-16-17-15(20)19(14)11-4-5-12-13(7-11)22-9-21-12/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,20)
• InChIKey: DREULAVMYWKIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-(1-methylpiperidin-3-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(1,3-benzodioxol-5-yl)-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -2.82

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.64025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35564792
• LogD (pH = 7.4): 1.2549037
• Log P: 1.5875429
• Molar Refractivity: 79.1791 cm^3
• Polarizability: 30.689634 Å^3
• Polar Surface Area: 66.4 Å^2